Keywords
Electronic correlationTriple bondMoleculePerturbation theory (quantum mechanics)CorrelationElectronChemistryOrder (exchange)PhysicsComputational chemistryAtomic physicsQuantum mechanicsMathematicsNuclear magnetic resonance
Affiliated Institutions
Related Publications
Local exchange‐correlation approximations and first‐row molecular dissociation energies
Abstract Recent X α calculations of bond energies and other related properties of first‐row diatomic molecules show very encouraging agreement with experiment. In the worst case...
An augmented coupled cluster method and its application to the first-row homonuclear diatomics
An augmented coupled cluster scheme to evaluate the higher order electron correlation effects is proposed. The method is carried out in two steps. First, a coupled cluster calcu...
Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts
Using second-order many-body perturbation theory [MBPT(2)] and the gauge-including atomic orbital (GIAO) ansatz, electron correlation effects are investigated in the calculation...
Gaussian-1 theory: A general procedure for prediction of molecular energies
A general procedure is developed for the computation of the total energies of molecules at their equilibrium geometries. Ab initio molecular orbital theory is used to calculate ...
Migration and Photochemical Action of Excitation Energy in Crystals
A crystal which has absorbed a light quantum can be treated either as an assembly of molecules or else as a giant molecule. If the exchange of excitation energy between crystal ...
Publication Info
- Year
- 1980
- Type
- article
- Volume
- 75
- Issue
- 1
- Pages
- 66-68
- Citations
- 107
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
107
OpenAlex
Cite This
Michael J. Frisch,
R. Krishnan,
John A. Pople
(1980).
A systematic study of the effect of triple substitutions on the electron correlation energy of small molecules.
Chemical Physics Letters
, 75
(1)
, 66-68.
https://doi.org/10.1016/0009-2614(80)80465-9
Identifiers
- DOI
- 10.1016/0009-2614(80)80465-9